(3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one

C22H21ClN2O4 — CID 127052572

IUPAC(3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C22H21ClN2O4/c1-28-20-11-14(4-7-19(20)29-13-21(26)25-8-2-3-9-25)10-17-16-12-15(23)5-6-18(16)24-22(17)27/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,24,27)/b17-10-
InChIKeyOCFKPBWOLRAQRH-YVLHZVERSA-N
MW412.87 g/mol
LogP3.84
Rot. Bonds5

About (3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one

(3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one (PubChem CID 127052572) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is (3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one
PubChem CID127052572
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name(3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C22H21ClN2O4/c1-28-20-11-14(4-7-19(20)29-13-21(26)25-8-2-3-9-25)10-17-16-12-15(23)5-6-18(16)24-22(17)27/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,24,27)/b17-10-
InChIKeyOCFKPBWOLRAQRH-YVLHZVERSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one (CID 127052572) is (3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCC(=O)N1CCCC1.
What is the InChIKey of (3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is OCFKPBWOLRAQRH-YVLHZVERSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-28-20-11-14(4-7-19(20)29-13-21(26)25-8-2-3-9-25)10-17-16-12-15(23)5-6-18(16)24-22(17)27/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,24,27)/b17-10-.
What are the key properties of (3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
(3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 412.87 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-chloro-3-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 127052572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).